methyl 3-(cyclobutylmethoxy)-5-{[(5-methylpyrazin-2-yl)methyl]carbamoyl}benzoate

• ChemBase编号: 554159
• 分子式: C20H23N3O4
• 平均质量: 369.41432
• 单一同位素质量: 369.16885623
• SMILES: C(=O)(c1cc(C(=O)OC)cc(c1)OCC1CCC1)NCc1ncc(nc1)C
• Canonical SMILES: COC(=O)c1cc(OCC2CCC2)cc(c1)C(=O)NCc1ncc(nc1)C
• InChI: InChI=1S/C20H23N3O4/c1-13-9-22-17(10-21-13)11-23-19(24)15-6-16(20(25)26-2)8-18(7-15)27-12-14-4-3-5-14/h6-10,14H,3-5,11-12H2,1-2H3,(H,23,24)
• InChIKey: GRXAPBRAZGVFRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(cyclobutylmethoxy)-5-{[(5-methylpyrazin-2-yl)methyl]carbamoyl}benzoate
• IUPAC传统名: methyl 3-(cyclobutylmethoxy)-5-{[(5-methylpyrazin-2-yl)methyl]carbamoyl}benzoate
• 别名: methyl 3-(cyclobutylmethoxy)-5-({[(5-methyl-2-pyrazinyl)methyl]amino}carbonyl)benzoate

理论计算性质

JChem

• Acid pKa: 13.67294
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.620469
• LogD (pH = 7.4): 1.6204838
• Log P: 1.6204841
• 摩尔折射率: 99.4327 cm^3
• 极化性: 38.17229 Å^3
• 极化表面积: 90.41 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.8
• 极化表面积: 90.41 Å^2
• 可自由旋转的化学键: 8